MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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(+)-artemisinate

	Properties	Image
MNX_ID	MNXM13415
reference	chebi:64782
formula	C₁₅H₂₁O₂
global charge	-1
mol weight	233.331
InChIKey	PLQMEXSCSAIXGB-SAXRGWBVSA-M
InChI	InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1
SMILES	C=C(C(=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21

MNX internals

InChI (mnx)	InChI=1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1
SMILES (mnx)	[CH3:1][C:9]1=[CH:8][C@H:14]2[C@@H:12]([CH2:6][CH2:4]1)[C@H:10]([CH3:2])[CH2:5][CH2:7][C@H:13]2[C:11](=[CH2:3])[C:15](=[O:16])[OH:17]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	15
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:64782 chebi:64782 PLQMEXSCSAIXGB-SAXRGWBVSA-M	(+)-artemisinate 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate artemisinate
CHEBI:63749 chebi:63749 PLQMEXSCSAIXGB-SAXRGWBVSA-N	(+)-artemisinic acid 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid artemisic acid artemisinic acid
lipidmaps:LMPR0103190015 lipidmapsM:LMPR0103190015 PLQMEXSCSAIXGB-SAXRGWBVSA-N	(+)-artemisinic acid 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid artemisinic acid
kegg.compound:C20309 keggC:C20309 PLQMEXSCSAIXGB-SAXRGWBVSA-N	Artemisinate Artemisinic acid
seed.compound:cpd23797 seedM:cpd23797 PLQMEXSCSAIXGB-SAXRGWBVSA-M	artemisinate Artemisinate Artemisinic acid artemisinic acid
metacyc.compound:CPD-13248 metacycM:CPD-13248 PLQMEXSCSAIXGB-SAXRGWBVSA-M	artemisinate artemisinic acid
keggC:M_C20309 seedM:M_cpd23797	secondary/obsolete/fantasy identifier